MMsINC Database Search


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MMsINC code: MMs01289270

Type: Neutral
Formula: C₁₅H₁₁N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/N=C/c1ccccc1

InChI:

InChI=1/C15H11N3O/c19-15-14(12-8-4-5-9-13(12)17-15)18-16-10-11-6-2-1-3-7-11/h1-10H,(H,17,18,19)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3736 kcal/mol

Physical Properties
Molecular Weight: 249.273 g/mol	logS: -4.14263	SlogP: 2.4619	Reactive groups: 0

Topological Properties
Globularity: 4.30817e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10084	Sterimol/B3: 3.53184
Sterimol/B4: 6.469	Sterimol/L: 14.5778

Surface and Volume Properties
Accessible surface: 474.259	Positive charged surface: 258.522	Negative charged surface: 215.737	Volume: 238
Hydrophobic surface: 345.38	Hydrophilic surface: 128.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.